Information card for entry 4305373

Structure parameters

• Formula: C8 H22 Fe2 N5 O4 S2
• Calculated formula: C8 H22 Fe2 N5 O4 S2
• SMILES: [Fe]1([S](CC)[Fe]([S]1CC)(N=O)N=O)(N=O)N=O.[N+](C)(C)(C)C
• Title of publication: Anionic Roussin's Red Esters (RREs) syn-/anti-[Fe(μ-SEt)(NO)2]2-: the Critical Role of Thiolate Ligands in Regulating the Transformation of RREs into Dinitrosyl Iron Complexes and the Anionic RREs
• Authors of publication: Tsai-Te Lu; Chih-Chin Tsou; Hsiao-Wen Huang; I-Jui Hsu; Jin-Ming Chen; Ting-Shen Kuo; Yu Wang; Wen-Feng Liaw
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 6040 - 6050
• a: 11.491 ± 0.0002 Å
• b: 7.1936 ± 0.0001 Å
• c: 22.4485 ± 0.0005 Å
• α: 90°
• β: 99.428 ± 0.001°
• γ: 90°
• Cell volume: 1830.56 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No